ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C20H18F3N5O — CID 130385515

IUPACethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCC.NC(=O)c1ccn(-c2ncnc3[nH]ccc23)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O.C2H6/c19-18(20,21)13-4-2-1-3-10(13)14-11(15(22)27)6-8-26(14)17-12-5-7-23-16(12)24-9-25-17;1-2/h1-9H,(H2,22,27)(H,23,24,25);1-2H3
InChIKeyVIASZLYPDIORJR-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.56
Rot. Bonds3

About ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 130385515) has the molecular formula C20H18F3N5O and a molecular weight of 401.39 g/mol. Its IUPAC name is ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Nameethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID130385515
Molecular FormulaC20H18F3N5O
Molecular Weight401.39 g/mol
Exact Mass401.15
IUPAC Nameethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCC.NC(=O)c1ccn(-c2ncnc3[nH]ccc23)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C18H12F3N5O.C2H6/c19-18(20,21)13-4-2-1-3-10(13)14-11(15(22)27)6-8-26(14)17-12-5-7-23-16(12)24-9-25-17;1-2/h1-9H,(H2,22,27)(H,23,24,25);1-2H3
InChIKeyVIASZLYPDIORJR-UHFFFAOYSA-N
XLogP4.56
TPSA89.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 130385515) is ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is CC.NC(=O)c1ccn(-c2ncnc3[nH]ccc23)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is VIASZLYPDIORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O.C2H6/c19-18(20,21)13-4-2-1-3-10(13)14-11(15(22)27)6-8-26(14)17-12-5-7-23-16(12)24-9-25-17;1-2/h1-9H,(H2,22,27)(H,23,24,25);1-2H3.
What are the key properties of ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 401.39 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 130385515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).